6-benzyl-2-bromocyclohexa-2,4-dien-1-one

C13H11BrO — CID 22346719

IUPAC6-benzyl-2-bromocyclohexa-2,4-dien-1-one
SMILESO=C1C(Br)=CC=CC1Cc1ccccc1
InChIInChI=1S/C13H11BrO/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,11H,9H2
InChIKeyVCHLGCRBVYNVHA-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.26
Rot. Bonds2

About 6-benzyl-2-bromocyclohexa-2,4-dien-1-one

6-benzyl-2-bromocyclohexa-2,4-dien-1-one (PubChem CID 22346719) has the molecular formula C13H11BrO and a molecular weight of 263.13 g/mol. Its IUPAC name is 6-benzyl-2-bromocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-benzyl-2-bromocyclohexa-2,4-dien-1-one
PubChem CID22346719
Molecular FormulaC13H11BrO
Molecular Weight263.13 g/mol
Exact Mass262.00
IUPAC Name6-benzyl-2-bromocyclohexa-2,4-dien-1-one
SMILESO=C1C(Br)=CC=CC1Cc1ccccc1
InChIInChI=1S/C13H11BrO/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,11H,9H2
InChIKeyVCHLGCRBVYNVHA-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

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(5-methylidenecyclopent-2-en-1-yl)methylbenzene
CID 123813408
4-benzyl-4H-isoquinolin-1-one
CID 69359963
4-benzylphosphinane
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6-benzylcyclodecan-1-one
CID 22319830
2-benzyl-1,2-dihydroazete
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CID 129383083

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-bromocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-benzyl-2-bromocyclohexa-2,4-dien-1-one (CID 22346719) is 6-benzyl-2-bromocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-benzyl-2-bromocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-benzyl-2-bromocyclohexa-2,4-dien-1-one is O=C1C(Br)=CC=CC1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-bromocyclohexa-2,4-dien-1-one?
The InChIKey is VCHLGCRBVYNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,11H,9H2.
What are the key properties of 6-benzyl-2-bromocyclohexa-2,4-dien-1-one?
6-benzyl-2-bromocyclohexa-2,4-dien-1-one has a molecular weight of 263.13 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-bromocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 22346719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).